r less what I expect to see,
> given
> that I believe that my system is rightfully a simple ferromagnetic system.
>
> So my question is, what the heck is going on in the case of fixed
> occupations? why am I converging to solution in which the total
> magnetization is 1.0 Bohr mag/c
Dear developers
I faced two issues with QE.6.4.1 and I am not sure whether this is a result of
a bug or installation issue. I am using a remote computer for my calculations.
The cases are follows. (Note: I tried both the cases with QE 6.1 and then it
runs and completed. So this problem is only
Dear Masume,
In example 14 you have:
q1 = 0.621,
q2 = 0.000,
q3 = 0.000
This means that the transferred momentum is q = 2*pi/a0 (0.621, 0.000, 0.000).
Since a0 = 7.60 (Bohr), then: q = (0.51, 0, 0) in units of Bohr^{-1}.
HTH
Iurii
--
Dr. Iurii Timrov
Postdoctoral Researcher
Hi, Maxim
Try to use a hybrid functional by means of input_dft parameter. See test-suite
directory.
13.10.2019, 20:00, "Maxim Arsentev" :
> Dear Quantum ESPRESSO users and developers,
>
> When running this input I have band gap ~3.9 eV, which is much lower than
> experimental one (5.9 eV):
>
>
On Sun, Oct 13, 2019 at 9:13 AM Mohammad Moaddeli <
mohammad.moadd...@gmail.com> wrote:
In my opinion, the problem you mentioned is because of the term "nstep = 0"
> in the input file,
>
exactly so.
Paolo
>
>
> Best,
>
> Mohammad
> Shiraz University
>
> On Sat, Oct 12, 2019 at 11:29 PM 王宏伟
Dear Hongwei,
If you are compiling QE with intel parallel studio, you can also use:
MPIF90=mpiifort and do not use openmpi.
In my opinion, the problem you mentioned is because of the therm "nstep =
0" in the input file,
Best,
Mohammad
Shiraz University
On Sat, Oct 12, 2019 at 11:29 PM 王宏伟
